2-{3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase ID: 335066
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1(nc(nc1COCC1OCCC1)C1CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1COCC1CCCO1)C1CCCC1
• InChI: InChI=1S/C20H25N3O4/c24-20(25)16-9-3-4-10-17(16)23-18(13-26-12-15-8-5-11-27-15)21-19(22-23)14-6-1-2-7-14/h3-4,9-10,14-15H,1-2,5-8,11-13H2,(H,24,25)
• InChIKey: OIGSVXRAWWJKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC Traditional name: 2-{3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl}benzoic acid
• Synonyms: 2-{3-cyclopentyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.1222268
• LogD (pH = 7.4): -0.2017563
• Log P: 3.259662
• Molar Refractivity: 101.2244 cm^3
• Polarizability: 38.97596 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.3511958
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.02
• LOG S: -4.49
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6